1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide

C17H38IN5 — CID 111891564

IUPAC1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)CC)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C17H37N5.HI/c1-5-16(6-2)15-20-17(18-7-3)19-9-10-22-13-11-21(8-4)12-14-22;/h16H,5-15H2,1-4H3,(H2,18,19,20);1H
InChIKeyOVNQLPAALVBBKD-UHFFFAOYSA-N
MW439.43 g/mol
LogP2.23
Rot. Bonds9

About 1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111891564) has the molecular formula C17H38IN5 and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111891564
Molecular FormulaC17H38IN5
Molecular Weight439.43 g/mol
Exact Mass439.22
IUPAC Name1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)CC)NCCN1CCN(CC)CC1.I
InChIInChI=1S/C17H37N5.HI/c1-5-16(6-2)15-20-17(18-7-3)19-9-10-22-13-11-21(8-4)12-14-22;/h16H,5-15H2,1-4H3,(H2,18,19,20);1H
InChIKeyOVNQLPAALVBBKD-UHFFFAOYSA-N
XLogP2.23
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-ethylbutyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111890994
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111890795
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111356985
1-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111891726
1-ethyl-2-(2-ethylbutyl)-3-propylguanidine;hydroiodide
CID 111778482
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677315
1-ethyl-2-(2-ethylbutyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111890786
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607626
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659834
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111890769
1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417084
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231746

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111891564) is 1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)CC)NCCN1CCN(CC)CC1.I.
What is the InChIKey of 1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is OVNQLPAALVBBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5.HI/c1-5-16(6-2)15-20-17(18-7-3)19-9-10-22-13-11-21(8-4)12-14-22;/h16H,5-15H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 439.43 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-ethylbutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111891564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).